Advanced Parallel Programming with MPI and OpenMP (training course, online)
Instructor:  Dr. Rolf Rabenseifner, HLRS Stuttgart
Time:  28-30 November 2022, 08:45-18:00
Venue: Online
Registration: until 31 October 2022
Software Development in Science (training course, online)
Instructors: Guido Trensch, Wouter Klijn, JSC
Time:  15-17 November 2022, 09:00-14:00
Venue: Online
Registration: until 1 November 2022
Directive-based GPU programming with OpenACC (PRACE training course, online)
Instructors: Dr. Andreas Herten, Thorsten Hater, Dr. Kaveh Haghighi-Mood, JSC;
Jiri Kraus, Markus Hrywniak, NVIDIA
Time:  26-28 October 2022, 09:00-13:00
Venue: Online
Registration: until 9 October 2022
Molecular Graphics and Modelling Society
"In situ dynamics reveal unseen vulnerabilities of viral glycoproteins"
Dr. Rommie Amaro
Department  of Chemistry and Biochemistry, University of California, San Diego

Date: 21 October 2022, 4:00 pm BST
Location: Online (via Zoom)
Digital Science for Drug Discovery 
A Berlin Seminar Series @ DigiDrug.NET
De Novo Design 2.0: Challenges and Opportunities
Nadine Schneider, Novartis
https://www.linkedin.com/in/nadine-schneider-a9930511

Simulation and Machine Learning as Complementary Tools for Drug Design
Matteo Aldeghi, Google Research
https://www.matteoaldeghi.com/

Date: 19 October 2022, 4:00-5:30 pm
Location: Online
2022 Virtual Workshop on Free Energy Methods in Drug Design
Event Date/s: 21-22 September 2022
Location: Online
Mini Symposium
Computational methods in drug and materials design
Event Date/s: Monday 20 June 2022, 3pm-7pm CET
Location: Online
CCPBioSim Industry Talk by Merck
Event Date/s: Thursday 7 July 2022, 2pm (UK time)
Title: Championing the adoption of predictive sciences into the pharmaceutical discovery, process, and development space
Location: Online
Speaker: Ed Sherer, Merck
Registration: free

CCPBioSim Industry Talk by Astex
Event Date/s: Thursday 30 June 2022, 14:00 - 15:30
Title: Do proteins ever strain drug-like ligands?
Location: Online
Speaker: John Liebeschuetz, Astex
Registration: free, deadline 28 June 2022

Being #CompChemURG: Forging New Pathways
Held virtually with support from the Molecular Graphics and Modelling Society (MGMS).
Date and Time: June 24, 2022, 03:00 PM CET

Confirmed speakers:
Caroline Lynn Kamerlin, Uppsala University
Anita Nivedha, Molecular Forecaster
Chris Swain, Cambridge MedChem Consulting
Andrew Leach, Uni. Manchester
Idil Ismail, Uni. Warwick
Colin Edge, Cresset
Scott Midgely, Cresset
12th EFMC-YSN MedChemBioOnline
Title: Covalent Chemical Probes and Drugs 
Date: June 21 (17:00 to 19:15 CEST)
PROGRAMME:
  • What Makes Drug Discovery Teams Successful?
    Dr Mark Murcko (Dewpoint Therapeutics, United States)
  • Presentation by WuXi AppTec
    Dr Andreas Schoop (WuXi AppTec, Germany)
  • Covalent Inhibitors Targeting the Protein Kinases’ Cysteinome
    Dr Matthias Gehringer (University of Tübingen, Germany)
  • Round Table Discussion: "Designing Irreversible Inhibitors: Advantages and Challenges"
    Dr Simona Cotesta (Novartis, Switzerland)
    Dr Matthias Gehringer (University of Tübingen, Germany)
    Prof. Nir London (Weizmann Institute of Science, Israel)
    Prof. Rui Moreira (University of Lisbon, Portugal)
Jülich Supercomputing Center
"High-performance scientific computing in C++"
Dr. Sandipan Mohanty, JSC
June 7-10, 2022
09:00 AM - 04:30 PM CET

Abstract: https://go.fzj.de/2022-hpc-cplusplus
Registration: until 25 May 2022 via https://events.prace-ri.eu/event/1381/registrations/1026/
"High-performance computing with Python"
Dr. Jan Meinke, Dr. Olav Zimmermann, JSC
June 20-24, 2022
09:00 AM - 01:00 PM

Abstract: https://go.fzj.de/2022-hpc-python
Registration: until 31 May 2022 via https://events.prace-ri.eu/event/1379/registration/1024/
"Introduction to parallel programming with MPI and OpenMP"
Benedikt Steinbusch, Thomas Breuer, JSC
August 8-12, 2022
09:00 AM - 04:30 PM CET

Abstract: https://go.fzj.de/2022-mpi-intro-2
Registration: until 20 July 2022 via https://indico-jsc.fz-juelich.de/event/290/registration/register#/register
Berlin Digital Science for Drug Discovery Meeting
"Everything You Wanted to Know About Alchemical Free Energy Calculations But Were Afraid to Ask"
Antonia Mey, University of Edinburgh

"Applications and Impact of Binding Free Energy Calculations in Drug Discovery"
Christina Schindler, Merck Healthcare KGaA

May 5, 2022
04:00-05:00 PM CET
Check out previously recorded sessions of the Berlin Digital Science for Drug Discovery seminar here.
Rapid Discovery of Potent Inhibitors of the Main Protease of SARS-CoV2
Prof. William Jorgensen
Yale University

May 4, 2022
15:05 -15:35 CET

Fragment-based Drug Discovery Seminar

University of Vienna

April 25-29, 2022
This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 956314.
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